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January 28, 2026
C5H5NO3
Datos Químicos de C5H5NO3
ID
105578
Molecular Scaffold
gKP`@dfVj@@
Molecular Formula
C5H5NO3
Elemental Composition %
C: 35.7142857142857%
H: 35.7142857142857%
O: 21.4285714285714%
N: 7.14285714285714%
Weight
127.099
Programa de Cálculo
G16
SMILES
CO[C@@](CO1)(C1=O)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5NO3/c1-8-5(2-6)3-9-4(5)7/h3H2,1H3/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ITVLYABZKBGWEU-YFKPBYRVSA-N